1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-[(1-pyridin-4-ylcyclopentyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol

C25H32F3N3O3S — CID 44565131

IUPAC1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-[(1-pyridin-4-ylcyclopentyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol
SMILESC[C@@H]1CN(CC2(c3ccncc3)CCCC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C25H32F3N3O3S/c1-19-17-30(18-24(11-3-4-12-24)21-9-13-29-14-10-21)15-16-31(19)35(33,34)22-7-5-20(6-8-22)23(2,32)25(26,27)28/h5-10,13-14,19,32H,3-4,11-12,15-18H2,1-2H3/t19-,23?/m1/s1
InChIKeyPTSDYTXQGBOHHD-HWYAHNCWSA-N
MW511.61 g/mol
LogP4.06
Rot. Bonds6

About 1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-[(1-pyridin-4-ylcyclopentyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol

1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-[(1-pyridin-4-ylcyclopentyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol (PubChem CID 44565131) has the molecular formula C25H32F3N3O3S and a molecular weight of 511.61 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-[(1-pyridin-4-ylcyclopentyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-[(1-pyridin-4-ylcyclopentyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol
PubChem CID44565131
Molecular FormulaC25H32F3N3O3S
Molecular Weight511.61 g/mol
Exact Mass511.21
IUPAC Name1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-[(1-pyridin-4-ylcyclopentyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol
SMILESC[C@@H]1CN(CC2(c3ccncc3)CCCC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C25H32F3N3O3S/c1-19-17-30(18-24(11-3-4-12-24)21-9-13-29-14-10-21)15-16-31(19)35(33,34)22-7-5-20(6-8-22)23(2,32)25(26,27)28/h5-10,13-14,19,32H,3-4,11-12,15-18H2,1-2H3/t19-,23?/m1/s1
InChIKeyPTSDYTXQGBOHHD-HWYAHNCWSA-N
XLogP4.06
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.61
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-[(1-pyridin-4-ylcyclopentyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-[(1-pyridin-4-ylcyclopentyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol (CID 44565131) is 1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-[(1-pyridin-4-ylcyclopentyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-[(1-pyridin-4-ylcyclopentyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-[(1-pyridin-4-ylcyclopentyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol is C[C@@H]1CN(CC2(c3ccncc3)CCCC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-[(1-pyridin-4-ylcyclopentyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol?
The InChIKey is PTSDYTXQGBOHHD-HWYAHNCWSA-N. The full InChI is InChI=1S/C25H32F3N3O3S/c1-19-17-30(18-24(11-3-4-12-24)21-9-13-29-14-10-21)15-16-31(19)35(33,34)22-7-5-20(6-8-22)23(2,32)25(26,27)28/h5-10,13-14,19,32H,3-4,11-12,15-18H2,1-2H3/t19-,23?/m1/s1.
What are the key properties of 1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-[(1-pyridin-4-ylcyclopentyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol?
1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-[(1-pyridin-4-ylcyclopentyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol has a molecular weight of 511.61 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-[(1-pyridin-4-ylcyclopentyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol is sourced from PubChem (CID 44565131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).